methyl 2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]benzoate

C13H14N2O5S — CID 2812754

IUPACmethyl 2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]benzoate
SMILESCOC(=O)c1ccccc1NS(=O)(=O)c1c(C)noc1C
InChIInChI=1S/C13H14N2O5S/c1-8-12(9(2)20-14-8)21(17,18)15-11-7-5-4-6-10(11)13(16)19-3/h4-7,15H,1-3H3
InChIKeyPVNUALWPLLUROR-UHFFFAOYSA-N
MW310.33 g/mol
LogP1.88
Rot. Bonds4

About methyl 2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]benzoate

methyl 2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]benzoate (PubChem CID 2812754) has the molecular formula C13H14N2O5S and a molecular weight of 310.33 g/mol. Its IUPAC name is methyl 2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]benzoate
PubChem CID2812754
Molecular FormulaC13H14N2O5S
Molecular Weight310.33 g/mol
Exact Mass310.06
IUPAC Namemethyl 2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]benzoate
SMILESCOC(=O)c1ccccc1NS(=O)(=O)c1c(C)noc1C
InChIInChI=1S/C13H14N2O5S/c1-8-12(9(2)20-14-8)21(17,18)15-11-7-5-4-6-10(11)13(16)19-3/h4-7,15H,1-3H3
InChIKeyPVNUALWPLLUROR-UHFFFAOYSA-N
XLogP1.88
TPSA98.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.33
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]benzoate?
The IUPAC name of methyl 2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]benzoate (CID 2812754) is methyl 2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]benzoate.
What is the SMILES notation for methyl 2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]benzoate?
The canonical SMILES for methyl 2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]benzoate is COC(=O)c1ccccc1NS(=O)(=O)c1c(C)noc1C.
What is the InChIKey of methyl 2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]benzoate?
The InChIKey is PVNUALWPLLUROR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O5S/c1-8-12(9(2)20-14-8)21(17,18)15-11-7-5-4-6-10(11)13(16)19-3/h4-7,15H,1-3H3.
What are the key properties of methyl 2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]benzoate?
methyl 2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]benzoate has a molecular weight of 310.33 g/mol, XLogP of 1.88, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]benzoate is sourced from PubChem (CID 2812754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).